Details of the Drug

General Information of Drug (ID: DMBFLHD)

Drug Name
Cbz-Ile-Leu-Ala-LeuVSMe
Synonyms CHEMBL207403; Cbz-Ile-Leu-Ala-LeuVSMe
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 622.8
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H50N4O7S
IUPAC Name
benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)/C=C/S(=O)(=O)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C31H50N4O7S/c1-9-22(6)27(35-31(39)42-19-24-13-11-10-12-14-24)30(38)34-26(18-21(4)5)29(37)32-23(7)28(36)33-25(17-20(2)3)15-16-43(8,40)41/h10-16,20-23,25-27H,9,17-19H2,1-8H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)/b16-15+/t22-,23-,25+,26-,27-/m0/s1
InChIKey
PXJWGKDQRNBYKI-HUHPYHTRSA-N
Cross-matching ID
PubChem CID
11534625
TTD ID
D0I0MU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Optimization of subsite binding to the beta5 subunit of the human 20S proteasome using vinyl sulfones and 2-keto-1,3,4-oxadiazoles: syntheses and c... J Med Chem. 2006 May 18;49(10):2953-68.